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{
"id": "jvasp-85646",
"created_at": "2022-09-04T14:35:56.181220Z",
"updated_at": "2022-09-04T14:35:56.181240Z",
"structure_string": "H8 S2 N4 O4\n1.0\n4.473350 8.366970 -0.000315\n0.000114 8.366810 2.249906\n4.473285 -0.000125 2.250698\nH S N O\n8 2 4 4\ndirect\n0.686200 0.707134 0.098262 H\n0.510196 0.099500 0.705875 H\n0.151930 0.741421 0.564048 H\n0.544352 0.565373 0.740070 H\n0.407946 0.879865 0.049442 H\n0.664531 0.050727 0.878576 H\n0.200777 0.587044 0.842274 H\n0.371644 0.843615 0.585690 H\n0.989586 0.011978 0.010602 S\n0.239629 0.261926 0.260629 S\n0.436158 0.919413 0.192307 N\n0.453918 0.193578 0.918117 N\n0.057906 0.797680 0.814069 N\n0.332094 0.815417 0.796316 N\n0.919793 0.515676 0.331635 O\n0.234809 0.332869 0.514293 O\n0.918615 0.016850 0.330403 O\n0.735884 0.331802 0.015459 O\n",
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{
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"updated_at": "2022-09-04T14:35:59.703059Z",
"structure_string": "La1 H3 C3 O6\n1.0\n5.390933 3.112457 1.382353\n-5.390933 3.112457 1.382353\n0.000000 -6.224914 1.382353\nLa H C O\n1 3 3 6\ndirect\n0.004174 0.004174 0.004174 La\n0.865487 0.381268 0.381267 H\n0.381268 0.381268 0.865486 H\n0.381268 0.865487 0.381267 H\n0.156436 0.615769 0.615768 C\n0.615769 0.615769 0.156435 C\n0.615769 0.156436 0.615768 C\n0.289420 0.885710 0.885709 O\n0.885710 0.885710 0.289419 O\n0.885710 0.289420 0.885709 O\n0.336763 0.593108 0.593107 O\n0.593108 0.593108 0.336762 O\n0.593108 0.336763 0.593107 O\n",
"nsites": 13,
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"elements": [
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"density": 3.268851919847522,
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"volume": 139.167397009412,
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"formula_full": "La1 H3 C3 O6",
"formula_reduced": "LaH3(CO2)3",
"formula_anonymous": "AB3C3D6",
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"spacegroup": 160
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{
"id": "jvasp-85656",
"created_at": "2022-09-04T14:36:05.556186Z",
"updated_at": "2022-09-04T14:36:05.556211Z",
"structure_string": "U1 Ga6 Fe6\n1.0\n4.616511 0.000006 1.914701\n2.320385 6.023538 0.928472\n0.001142 -0.131046 6.520024\nU Ga Fe\n1 6 6\ndirect\n0.001029 0.000290 0.998070 U\n0.000945 0.654560 0.343987 Ga\n0.500934 0.813732 0.184837 Ga\n0.342318 0.659002 0.656833 Ga\n0.500914 0.187049 0.811518 Ga\n0.000888 0.346214 0.652335 Ga\n0.659782 0.341544 0.339366 Ga\n0.500926 0.500381 0.998179 Fe\n0.739336 0.761997 0.759795 Fe\n0.262580 0.238746 0.236545 Fe\n0.000949 0.000347 0.498216 Fe\n0.500911 0.000360 0.498212 Fe\n0.000941 0.500384 0.998167 Fe\n",
"nsites": 13,
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"elements": [
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"Ga",
"Fe"
],
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"density": 9.081976421516403,
"density_atomic": 0.07171492387826843,
"volume": 181.27328730163168,
"volume_molar": 8.397332708910358,
"formula_full": "U1 Ga6 Fe6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 71
},
{
"id": "jvasp-85658",
"created_at": "2022-09-04T14:36:10.065601Z",
"updated_at": "2022-09-04T14:36:10.065628Z",
"structure_string": "K2 Si2 Pb2 O1\n1.0\n5.518207 -0.003523 0.000000\n-2.762154 4.784192 0.000000\n0.000000 0.000000 6.744893\nK Si Pb O\n2 2 2 1\ndirect\n0.666476 0.333238 0.500000 K\n0.333525 0.666762 0.500000 K\n0.000000 0.000000 0.764672 Si\n0.000000 0.000000 0.235327 Si\n0.666350 0.333176 0.000000 Pb\n0.333651 0.666825 0.000000 Pb\n0.000000 0.000000 0.500000 O\n",
"nsites": 7,
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"elements": [
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"Si",
"Pb",
"O"
],
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"density_atomic": 0.039325703201301,
"volume": 178.00063139795097,
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"formula_full": "K2 Si2 Pb2 O1",
"formula_reduced": "K2Si2Pb2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.155749762857143,
"spacegroup": 191
},
{
"id": "jvasp-8566",
"created_at": "2022-09-04T14:37:02.764570Z",
"updated_at": "2022-09-04T14:37:02.764591Z",
"structure_string": "Ag1 I1\n1.0\n3.744033 -0.000000 2.161618\n1.248011 3.529908 2.161618\n0.000000 -0.000000 4.323237\nAg I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.499999 0.500000 0.500001 I\n",
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"elements": [
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"volume": 57.1362980982546,
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"spacegroup": 225
},
{
"id": "jvasp-85660",
"created_at": "2022-09-04T14:36:17.852200Z",
"updated_at": "2022-09-04T14:36:17.852228Z",
"structure_string": "K6 Mn2 H10\n1.0\n-3.745877 3.745877 5.781419\n3.745877 -3.745877 5.781419\n3.745877 3.745877 -5.781419\nK Mn H\n6 2 10\ndirect\n0.181641 0.681642 0.863282 K\n0.818359 0.318359 0.136719 K\n0.681641 0.818359 0.500000 K\n0.318359 0.181641 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.287077 0.526091 0.500000 H\n0.026090 0.787078 0.500000 H\n0.787078 0.287077 0.760988 H\n0.526091 0.026090 0.239013 H\n0.473910 0.973910 0.760988 H\n0.973910 0.212923 0.500000 H\n0.212923 0.712923 0.239013 H\n0.500000 0.500000 0.000000 H\n0.712923 0.473910 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
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"elements": [
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"Mn",
"H"
],
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"density": 1.8143428416974745,
"density_atomic": 0.055471644737059185,
"volume": 324.4901081502395,
"volume_molar": 10.856250591713144,
"formula_full": "K6 Mn2 H10",
"formula_reduced": "K3MnH5",
"formula_anonymous": "AB3C5",
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"spacegroup": 140
},
{
"id": "jvasp-85661",
"created_at": "2022-09-04T14:35:41.739891Z",
"updated_at": "2022-09-04T14:35:41.739917Z",
"structure_string": "Ba4 H12 Pt2\n1.0\n7.259677 3.006177 -0.000000\n-7.259677 3.006177 -0.000000\n0.000000 0.000000 6.012338\nBa H Pt\n4 12 2\ndirect\n0.141539 0.858462 0.500000 Ba\n0.641539 0.358462 0.000000 Ba\n0.858462 0.141539 0.500000 Ba\n0.358462 0.641539 0.000000 Ba\n0.801950 0.801950 0.801986 H\n0.198051 0.198051 0.198014 H\n0.698051 0.698051 0.301986 H\n0.301949 0.301949 0.698014 H\n0.115238 0.884763 0.000000 H\n0.615238 0.384763 0.500000 H\n0.384763 0.615238 0.500000 H\n0.499769 -0.000231 0.750000 H\n0.000232 0.500232 0.250000 H\n0.500232 0.000232 0.250000 H\n-0.000231 0.499769 0.750000 H\n0.884763 0.115238 0.000000 H\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 18,
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"elements": [
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"H",
"Pt"
],
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"density": 6.021229682814189,
"density_atomic": 0.06859102229242418,
"volume": 262.42501421338466,
"volume_molar": 8.779779858544464,
"formula_full": "Ba4 H12 Pt2",
"formula_reduced": "Ba2H6Pt",
"formula_anonymous": "AB2C6",
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"spacegroup": 64
},
{
"id": "jvasp-85662",
"created_at": "2022-09-04T14:35:44.594796Z",
"updated_at": "2022-09-04T14:35:44.594810Z",
"structure_string": "Re2 F14\n1.0\n2.762214 4.277620 -0.130916\n-2.722357 4.304924 0.275508\n-0.055720 -0.083073 9.191508\nRe F\n2 14\ndirect\n0.871263 0.857321 0.753335 Re\n0.128736 0.142680 0.246665 Re\n0.575677 0.164978 0.647726 F\n0.424322 0.835023 0.352274 F\n0.166859 0.564756 0.866543 F\n0.833140 0.435245 0.133457 F\n0.721991 0.058034 0.920610 F\n0.278008 0.941967 0.079390 F\n0.149860 0.790354 0.611703 F\n0.850138 0.209647 0.388297 F\n0.633442 0.694924 0.836511 F\n0.366557 0.305078 0.163489 F\n0.799802 0.632970 0.612550 F\n0.200196 0.367031 0.387450 F\n0.055329 0.108469 0.783072 F\n0.944669 0.891532 0.216928 F\n",
"nsites": 16,
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"elements": [
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"density": 4.901603605195961,
"density_atomic": 0.0739812862172707,
"volume": 216.27090874049782,
"volume_molar": 8.140086592052452,
"formula_full": "Re2 F14",
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{
"id": "jvasp-85663",
"created_at": "2022-09-04T14:35:50.701878Z",
"updated_at": "2022-09-04T14:35:50.701893Z",
"structure_string": "H2 Pb2 Cl2 O2\n1.0\n4.856904 2.008592 -2.487160\n-4.856904 2.008592 2.487160\n0.016399 0.000000 7.266492\nH Pb Cl O\n2 2 2 2\ndirect\n0.883825 0.116174 0.388459 H\n0.116174 0.883825 0.611541 H\n0.827958 0.172041 0.761773 Pb\n0.172041 0.827958 0.238226 Pb\n0.568259 0.431740 0.814621 Cl\n0.431740 0.568259 0.185379 Cl\n0.801975 0.198024 0.411692 O\n0.198024 0.801975 0.588308 O\n",
"nsites": 8,
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"elements": [
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"volume": 141.9409338405349,
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"formula_full": "H2 Pb2 Cl2 O2",
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"formula_anonymous": "ABCD",
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"spacegroup": 12
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{
"id": "jvasp-85664",
"created_at": "2022-09-04T14:35:58.522485Z",
"updated_at": "2022-09-04T14:35:58.522510Z",
"structure_string": "K2 H6 C4 O6\n1.0\n3.730971 0.012133 0.067720\n-0.240307 5.456405 -1.071359\n0.188542 -0.079984 9.698053\nK H C O\n2 6 4 6\ndirect\n0.880778 0.707030 0.874189 K\n0.119220 0.292971 0.125810 K\n0.016330 0.164739 0.602551 H\n0.983668 0.835262 0.397449 H\n0.158407 0.471605 0.584326 H\n0.841592 0.528396 0.415674 H\n0.439589 0.218073 0.518632 H\n0.560409 0.781928 0.481368 H\n0.754380 0.704999 0.397595 C\n0.245619 0.295002 0.602405 C\n0.495402 0.151262 0.797453 C\n0.504597 0.848739 0.202546 C\n0.662142 0.217272 0.911004 O\n0.408702 0.350146 0.738090 O\n0.591296 0.649855 0.261909 O\n0.404573 0.938740 0.735253 O\n0.595425 0.061261 0.264746 O\n0.337856 0.782730 0.088996 O\n",
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"density": 1.9235703605877268,
"density_atomic": 0.09133917317439927,
"volume": 197.0676914890782,
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"formula_full": "K2 H6 C4 O6",
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{
"id": "jvasp-85665",
"created_at": "2022-09-04T14:35:45.848452Z",
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"structure_string": "Ba2 Mg1 H6\n1.0\n5.717813 0.000016 0.000046\n-2.858894 4.951832 0.000009\n0.000035 0.000029 4.529616\nBa Mg H\n2 1 6\ndirect\n0.666667 0.333333 0.267215 Ba\n0.333335 0.666668 0.732787 Ba\n0.000000 0.000000 0.000000 Mg\n0.829307 0.658612 0.773261 H\n0.829307 0.170695 0.773260 H\n0.341389 0.170694 0.773258 H\n0.170695 0.341389 0.226741 H\n0.170695 0.829306 0.226742 H\n0.658613 0.829306 0.226744 H\n",
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"density": 3.9491211225874094,
"density_atomic": 0.0701753475204877,
"volume": 128.25016644730474,
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"formula_full": "Ba2 Mg1 H6",
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"spacegroup": 164
},
{
"id": "jvasp-85666",
"created_at": "2022-09-04T14:35:55.272084Z",
"updated_at": "2022-09-04T14:35:55.272100Z",
"structure_string": "Cu1 H4 Pb2 Cl2 O4\n1.0\n5.892954 0.000000 0.000000\n0.000000 5.892954 0.000000\n0.000000 -0.000000 5.526868\nCu H Pb Cl O\n1 4 2 2 4\ndirect\n0.000000 0.000000 0.031311 Cu\n0.301107 0.698892 0.118695 H\n0.698892 0.301107 0.118695 H\n0.698892 0.698892 0.118695 H\n0.301107 0.301107 0.118695 H\n0.000000 0.500000 0.728294 Pb\n0.500000 0.000000 0.728294 Pb\n0.000000 0.000000 0.492073 Cl\n0.500000 0.500000 0.416904 Cl\n0.235637 0.764363 0.970036 O\n0.764363 0.235637 0.970036 O\n0.764363 0.764363 0.970036 O\n0.235637 0.235637 0.970036 O\n",
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"elements": [
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"O"
],
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"density": 5.337102587009914,
"density_atomic": 0.06773266411037826,
"volume": 191.93103018677942,
"volume_molar": 8.8910436922815,
"formula_full": "Cu1 H4 Pb2 Cl2 O4",
"formula_reduced": "CuH4Pb2(ClO2)2",
"formula_anonymous": "AB2C2D4E4",
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"spacegroup": 99
}
]
}